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Publication-quality molecular graphics.

Python 561 48 Updated May 31, 2026

MLatom tutorial for Machine Learning for Chemistry Summer School

Jupyter Notebook 9 3 Updated Sep 10, 2024

AI-enhanced computational chemistry

Python 148 19 Updated Jun 15, 2026

Trajectory surface hopping code

Fortran 5 2 Updated Apr 26, 2026

A general purpose library to study vibrational problems using diffusion monte carlo

Python 17 4 Updated May 21, 2026

MLQD is a Python Package for Machine Learning-based Quantum Dissipative Dynamics

Jupyter Notebook 17 4 Updated Sep 3, 2024